ContaminantDB: Lithium tetraborate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:06:59 UTC

Update Date

2016-11-09 01:14:01 UTC

Accession Number

CHEM009541

Identification

Common Name

Lithium tetraborate

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dilithium(1+) ion oxoboranyl [(oxoboranyl boronato)oxy]boronic acid	Generator
Lithium borate	MeSH
Lithium borate (1:1)	MeSH
Lithium borate (li2-b8O13)	MeSH
Lithium borate (li3-bo3)	MeSH
Lithium borate heptahydrate	MeSH
Lithium triborate	MeSH
Dilithium tetraboric acid	Generator

Chemical Formula

B₄Li₂O₇

Average Molecular Mass

169.110 g/mol

Monoisotopic Mass

170.034 g/mol

CAS Registry Number

12007-60-2

IUPAC Name

dilithium(1+) ion oxoboranyl [(oxoboranyl boronato)oxy]boronate

Traditional Name

dilithium(1+) ion oxoboranyl (oxoboranyl boronato)oxyboronate

SMILES

[Li+].[Li+].[O-]B(OB=O)OB([O-])OB=O

InChI Identifier

InChI=1S/B4O7.2Li/c5-1-9-3(7)11-4(8)10-2-6;;/q-2;2*+1

InChI Key

PSHMSSXLYVAENJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as alkali metal borates. These are inorganic compounds in which the largest oxoanion is borate, and in which the heaviest atom not in an oxoanion is an alkali metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Alkali metal oxoanionic compounds

Sub Class

Alkali metal borates

Direct Parent

Alkali metal borates

Alternative Parents

Substituents

Borate
Alkali metal borate
Inorganic lithium salt
Inorganic oxide
Inorganic salt
Inorganic metalloid salt

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	3.44	ChemAxon
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	9.82 m³·mol⁻¹	ChemAxon
Polarizability	12.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-f98f3bbf4ae1f1a822ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-7900000000-ea7fcaccfa0fe8721f12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9000000000-8d7736e660f692ea98f3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

15764247

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Lithium tetraborate (CHEM009541)

Structure for CHEM009541: Lithium tetraborate